Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates from Pteris cretica L.

Saleem, Farooq; Mehmood, Rashad; Mehar, Saima; Khan, Muhammad Tahir; Khan, Zaheer-Ud-Din; Ashraf, Muhammad; Ali, Muhammad; Abdullah, Iskandar; Froeyen, Matheus; Mirza, Muhammad Usman; Ahmad, Sarfraz

doi:10.3390/antiox8070231

Cited by 6 publications

(5 citation statements)

References 82 publications

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“…Other than these, Asn237 and Asn241 also showed favorable H-bond occupancy of 40.9 and 23.8%. These molecular interactions were in-line with the reported experimental studies of f α-glucosidases [ 20 , 21 , 23 , 48 , 49 , 50 ].…”

Section: Resultssupporting

confidence: 88%

Isolation of Antidiabetic Withanolides from Withania coagulans Dunal and Their In Vitro and In Silico Validation

Maher

Choudhary

Saleem

et al. 2020

Biology

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Withania coagulans (W. coagulans) is well-known in herbal medicinal systems for its high biological potential. Different parts of the plant are used against insomnia, liver complications, asthma, and biliousness, as well as it is reported to be sedative, emetic, diuretic, antidiabetic antimicrobial, anti-inflammatory, antitumor, hepatoprotective, antihyperglycemic, cardiovascular, immuno-suppressive and central nervous system depressant. Withanolides present in W. coagulans have attracted an immense interest in the scientific field due to their diverse therapeutic applications. The current study deals with chemical and biological evaluation of chloroform, and n-butanol fractions of W. coagulans. The activity-guided fractionation of both extracts via multiple chromatographic steps and structure elucidation of pure isolates using spectroscopies (NMR, mass spectrometry, FTIR and UV-Vis) led to the identification of a new withanolide glycoside, withacogulanoside-B (1) from n-butanol extract and five known withanolides from chloroform extract [withanolid J (2), coagulin E (3), withaperuvin C (4), 27-hydroxywithanolide I (5), and ajugin E (6)]. Among the tested compounds, compound 5 was the most potent α-glucosidase inhibitor with IC50 = 66.7 ± 3.6 µM, followed by compound 4 (IC50: 407 ± 4.5 µM) and compound 2 (IC50: 683 ± 0.94 µM), while no antiglycation activity was observed with the six isolated compounds. Molecular docking was used to predict the binding potential and binding site interactions of these compounds as α-glucosidase inhibitors. Consequently, this study provides basis to discover specific antidiabetic compounds from W. coagulans.

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Section: Resultssupporting

confidence: 88%

Isolation of Antidiabetic Withanolides from Withania coagulans Dunal and Their In Vitro and In Silico Validation

Maher

Choudhary

Saleem

et al. 2020

Biology

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“…Along with the outstanding performance of the network pharmacology in systems biology, the network pharmacologybased PharmMapper is increasingly popular in the field of drug research. Saleem et al found putative targets that potentially interact with 2 new maleates (F9 and CB18) of Pteris cretica L. through reverse docking by using the in-silico tools PharmMapper and ReverseScreen3D [19]. Zhang discovered the potential molecular targets of SQW treatment for KYDS through PharmMapper [20].…”

Section: Discussionmentioning

confidence: 99%

Anti-Alzheimer’s Disease Molecular Mechanism of Acori Tatarinowii Rhizoma Based on Network Pharmacology

Zhang

et al. 2020

Med Sci Monit Basic Res

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Background:Acori Tatarinowii Rhizoma (ATR), a traditional Chinese herbal medicine, is used to treat Alzheimer's disease (AD), which is a worldwide degenerative brain disease. The aim of this study was to identify the potential mechanism and molecular targets of ATR in AD by using network pharmacology. Material/Methods:The potential targets of the active ingredients of ATR were predicted by PharmMapper, and the targets of Alzheimer's disease were searched by DisGeNET. All screened genes were intersected to obtain potential targets for the active ingredients of ATR. The protein-protein interaction network of possible targets was established by STRING, GO Enrichment, and KEGG pathway enrichment analyses using the Annotation of DAVID database. Next, Cytoscape was used to build the "components-targets-pathways" networks. Additionally, a "disease-component-gene-pathways" network was constructed and verified by molecular docking methods. In addition, the active constituents b-asarone and b-caryophyllene were used to detect Ab 1-42 -mediated SH-SY5Y cells, and mRNA expression levels of APP, Tau, and core target genes were estimated by qRT-PCR. Results:The results showed that the active components of ATR participate in related biological processes such as cancer, inflammation, cellular metabolism, and metabolic pathways and are closely related to the 13 predictive targets: ESR1, PPARG, AR, CASP3, JAK2, MAPK14, MAP2K1, ABL1, PTPN1, NR3C1, MET, INSR, and PRKACA. The ATR active components of b-caryophyllene significantly reduced the mRNA expression levels of APP, TAU, ESR1, PTPN1, and JAK2. Conclusions:The targets and mechanism corresponding to the active ingredients of ATR were investigated systematically, and novel ideas and directions were provided to further study the mechanism of ATR in AD.

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“…The antibacterial assay was performed via an agar well diffusion method. 30 All bacterial strains were inoculated into Mueller–Hinton broth for a period of 8 h. The pH was maintained at 7.4 during analysis. Cotton webs were utilized for seeding of isolated organism agar plates.…”

Section: Materials and Methodologymentioning

confidence: 99%

Green Synthesis of Withania coagulans Extract-Mediated Zinc Oxide Nanoparticles as Photocatalysts and Biological Agents

Maher,

Zamina,

Riaz

et al. 2023

ACS Omega

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Recently, biosynthesized nanoparticles (NPs) have played a vital role as an alternative to physical and chemical methods. Here, a distinctive bioinspired synthesis of zinc oxide nanoparticles (ZnO NPs) has been introduced using leaf extracts of Withania coagulans as the reducing agent by using distilled water and methanol. The synthesized catalysts were analyzed through ultraviolet–visible spectroscopy, dynamic light scattering, scanning electron microscopy, Fourier transform infrared, energy-dispersive X-ray analysis, and X-ray diffraction for NP synthesis, morphology, functional group, elemental composition, and peak crystallinity analysis. The phytochemical analysis of 2,2-diphenyl-1-picrylhydrazyl (DPPH), total flavonoid content, total alkaloid content, and total phenolic content of the crude methanolic extract of the plant was also performed, suggesting the greatest potential as the supporting material for ZnO NPs. The NPs were investigated for their catalytic efficiency in the degradation of dyes (rhodamine B dye) and against important human food-borne pathogens ( Staphylococcus aureus , Pseudomonas aeruginosa , and Escherichia coli ). ZnO NPs exhibited a strong catalytic activity in the degradation of dyes and against bacteria. The results also showed an enhanced activity of ZnO NPs of methanolic extract (ZnO-M) composites compared to zinc oxide of distilled water (ZnO-D). The % age degradation of the dye, K app , and linear relationship were obtained from pseudo-first-order kinetics. The highest reduction rate in 30 and 60 min was observed under sunlight by ZnO-M and ZnO-D, respectively. The rate constant K app for the reduction of the dye was 13.6 × 10 –1 min –1 and 6.8 × 10 –1 min –1 , respectively (numerical values). For ZnO-M, ln( K app ) ≈ 0.309. For ZnO-D, ln( K app ) ≈ −0.385. These rate constants represent the degradation of the dye in the presence of ZnO-M and ZnO-D catalysts. In addition, NPs were found to be most active against S. aureus (18 mm in the case of ZnO-M and 15 mm in the case of ZnO-D) than P. aeruginosa and E. coli . The results suggested that the prepared ZnO NPs could be used in pharmaceutical industries as well as photocatalysts. ZnO-M had greater control over particle size and morphology, potentially resulting in smaller, more uniform NPs. ZnO-D achieved fine size control but not potentially better than that compared to organic solvents.

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Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates from Pteris cretica L.

Cited by 6 publications

References 82 publications

Isolation of Antidiabetic Withanolides from Withania coagulans Dunal and Their In Vitro and In Silico Validation

Isolation of Antidiabetic Withanolides from Withania coagulans Dunal and Their In Vitro and In Silico Validation

Anti-Alzheimer’s Disease Molecular Mechanism of Acori Tatarinowii Rhizoma Based on Network Pharmacology

Green Synthesis of Withania coagulans Extract-Mediated Zinc Oxide Nanoparticles as Photocatalysts and Biological Agents

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